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PUBCHEM-ZINC01079717

 MMsINC code: MMs02765806
Type: Neutral
Formula: C18H19N3O3S
SMILES:   S(=O)(=O)(n1nc(N)c(c1)-c1ccc(OCC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C18H19N3O3S/c1-3-24-15-8-6-14(7-9-15)17-12-21(20-18(17)19)25(22,23)16-10-4-13(2)5-11-16/h4-12H,3H2,1-2H3,(H2,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -5.07191  SlogP: 3.07642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581407  Sterimol/B1: 3.04705  Sterimol/B2: 3.50522  Sterimol/B3: 4.89588
  Sterimol/B4: 7.14002  Sterimol/L: 18.1217 
 
 Surface and Volume Properties
  Accessible surface: 626.944  Positive charged surface: 360.123  Negative charged surface: 266.822  Volume: 329.625
  Hydrophobic surface: 445.065  Hydrophilic surface: 181.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.